3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile

C23H31FN6O3 — CID 69452199

IUPAC3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC1(C)CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C23H31FN6O3/c1-4-27(10-5-9-25)13-23(2)8-11-28(14-23)19-17(24)12-16-18(20(19)33-3)29(15-6-7-15)22(32)30(26)21(16)31/h12,15H,4-8,10-11,13-14,26H2,1-3H3
InChIKeySEZZIPCFFNDADB-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.81
Rot. Bonds8

About 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile

3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile (PubChem CID 69452199) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile
PubChem CID69452199
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC1(C)CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIInChI=1S/C23H31FN6O3/c1-4-27(10-5-9-25)13-23(2)8-11-28(14-23)19-17(24)12-16-18(20(19)33-3)29(15-6-7-15)22(32)30(26)21(16)31/h12,15H,4-8,10-11,13-14,26H2,1-3H3
InChIKeySEZZIPCFFNDADB-UHFFFAOYSA-N
XLogP1.81
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-methylamino]propanenitrile
CID 69450206
3-[[1-[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)azetidin-3-yl]cyclopropyl]amino]propanenitrile
CID 58944873
1-cyclopropyl-7-[3-[[ethyl(2-isocyanoethyl)amino]methyl]-3-methylpyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 58944928
3-amino-7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10199584
3-amino-7-(6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10110878
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69073160
[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
CID 69073896
3-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 10271056
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 69447195
3-amino-1-cyclopropyl-6-fluoro-7-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11417586
3-amino-7-[(3S)-3-[(1R)-1-amino-2-phenoxyethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 91486300
3-amino-7-[(3S,4S)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 69078708

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile (CID 69452199) is 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile is CCN(CCC#N)CC1(C)CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1.
What is the InChIKey of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile?
The InChIKey is SEZZIPCFFNDADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-4-27(10-5-9-25)13-23(2)8-11-28(14-23)19-17(24)12-16-18(20(19)33-3)29(15-6-7-15)22(32)30(26)21(16)31/h12,15H,4-8,10-11,13-14,26H2,1-3H3.
What are the key properties of 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile?
3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile has a molecular weight of 458.54 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methyl-ethylamino]propanenitrile is sourced from PubChem (CID 69452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).